4-amino-3-(trifluoromethoxy)benzonitrile

• ChemBase ID: 6605
• Molecular Formular: C8H5F3N2O
• Molecular Mass: 202.1333096
• Monoisotopic Mass: 202.03539745
• SMILES: c1cc(c(cc1C#N)OC(F)(F)F)N
• Canonical SMILES: N#Cc1ccc(c(c1)OC(F)(F)F)N
• InChI: InChI=1S/C8H5F3N2O/c9-8(10,11)14-7-3-5(4-12)1-2-6(7)13/h1-3H,13H2
• InChIKey: QNJPSMLILRHZOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-3-(trifluoromethoxy)benzonitrile
• IUPAC Traditional name: 4-amino-3-(trifluoromethoxy)benzonitrile
• Synonyms: 4-Amino-3-(trifluoromethoxy)benzonitrile; 4-Cyano-2-(trifluoromethoxy)aniline; 2-Amino-5-cyano-alpha,alpha,alpha-trifluoroanisole; 4-Amino-3-(trifluoromethoxy)benzonitrile 97%

Database IDs

• CAS Number: 175278-23-6
• MDL Number: MFCD00204177
• PubChem SID: 160969912
• PubChem CID: 2735952

CALCULATED PROPERTIES

• Acid pKa: 18.625654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4315186
• LogD (pH = 7.4): 2.4315276
• Log P: 2.4315276
• Molar Refractivity: 39.5503 cm^3
• Polarizability: 15.330923 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%